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Zn(Cu4Ge)3

Alexandria ALEX

Alex-ID: agm005868024 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Zn(Cu4Ge)3
Alex-ID
agm005868024
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
204.11
ų
Cell a
3.7336
Å
Cell b
3.7336
Å
Cell c
14.6419
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(Cu4Ge)3
Zn
1.00 · 6.3%
Cu
12.00 · 75.0%
Ge
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
0.0366
eV/atom
Corrected total energy
-64.4635
eV
Raw total energy
-64.4635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

Zn8Cu5 Cu Ge

Computed at

2023-07-19 15:57:28.641665

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005868024).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005868024
data_agm005868024
_cell_length_a     3.73361
_cell_length_b     3.73361
_cell_length_c     14.64188
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.10595
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.24836 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Cu4 Cu 0.50000 0.50000 0.75164 1.00000
  Cu5 Cu 0.50000 0.00000 0.12354 1.00000
  Cu6 Cu 0.50000 0.00000 0.37337 1.00000
  Cu7 Cu 0.50000 0.00000 0.62663 1.00000
  Cu8 Cu 0.50000 0.00000 0.87646 1.00000
  Cu9 Cu 0.00000 0.50000 0.12354 1.00000
  Cu10 Cu 0.00000 0.50000 0.37337 1.00000
  Cu11 Cu 0.00000 0.50000 0.62663 1.00000
  Cu12 Cu 0.00000 0.50000 0.87646 1.00000
  Ge1 Ge 0.00000 0.00000 0.24769 1.00000
  Ge2 Ge 0.00000 0.00000 0.50000 1.00000
  Ge3 Ge 0.00000 0.00000 0.75231 1.00000
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